4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C27H30FNO3 — CID 58481639

IUPAC4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C27H30FNO3/c1-16-12-17(2)24(18(3)13-16)25-23(30)15-21(26(25)31)14-19-8-10-29(11-9-19)27(32)20-4-6-22(28)7-5-20/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3
InChIKeyHEGKFMDHUUDCEE-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.94
Rot. Bonds4

About 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481639) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481639
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C27H30FNO3/c1-16-12-17(2)24(18(3)13-16)25-23(30)15-21(26(25)31)14-19-8-10-29(11-9-19)27(32)20-4-6-22(28)7-5-20/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3
InChIKeyHEGKFMDHUUDCEE-UHFFFAOYSA-N
XLogP4.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one
CID 3146156
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
N4,N4-diethyl-9-oxo-9H-fluorene-4-carboxamide
CID 2801781
4-benzoyl-N,N-diethylbenzamide
CID 755990
4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481639) is 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is HEGKFMDHUUDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-16-12-17(2)24(18(3)13-16)25-23(30)15-21(26(25)31)14-19-8-10-29(11-9-19)27(32)20-4-6-22(28)7-5-20/h4-7,12-13,19,21,25H,8-11,14-15H2,1-3H3.
What are the key properties of 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 435.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).